From NWChem
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| 8:59:52 AM PDT - Mon, May 7th 2012 |
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"Alex, It seems there is an incompatibility with the blas an lapack libraries that are linked in with the 64-bit version. What I have learned is that on some linux distributions the internal blas and lapack libraries are 32-bit. Hence, when you link against a 64-bit code this causes issues. To assess if this is the case in your 64-bit binaries you should do an ldd on your binary and send me the info.
Bert "
Bert,
You were right. The error was caused by blas/lapack librraries.
NWChem code compiled with Intel mkl works fine.
MKL_HOME="/opt/intel/composerxe/mkl"
MKL_LIB="$MKL_HOME/lib/intel64";
MKL_INCLUDE="$MKL_HOME/include:$MKL_HOME/include/intel64";
export HAS_BLAS=yes
export BLASOPT=" -L$MKL_LIB "
1. Successful script
export NWCHEM_TOP=${HOME}/nwchem/6.1/tcp
export LARGE_FILES=TRUE
echo LARGE_FILES=$LARGE_FILES
export NWCHEM_TARGET=LINUX64
echo NWCHEM_TARGET=$NWCHEM_TARGET
export NWCHEM_MODULES=all
echo NWCHEM_MODULES=$NWCHEM_MODULES
export ENABLE_COMPONENT=yes
echo ENABLE_COMPONENT=$ENABLE_COMPONENT
export TCGRSH=/usr/bin/ssh
echo TCGRSH=$TCGRSH
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
MKL_HOME="/opt/intel/composerxe/mkl"
MKL_LIB="$MKL_HOME/lib/intel64";
MKL_INCLUDE="$MKL_HOME/include:$MKL_HOME/include/intel64";
export HAS_BLAS=yes
export BLASOPT=" -L$MKL_LIB "
export MPI_HOME=$HOME/mpich2
export MPI_LOC=$MPI_HOME
echo MPI_HOME=$MPI_HOME
echo MPI_LOC=$MPI_LOC
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
echo MPI_LIB=$MPI_LOC/lib
echo MPI_INCLUDE=$MPI_LOC/include
export LIBMPI=" -L/${MPI_LIB} -lmpich -lopa -lmpl -lpthread -lrt"
export FPATH=$FPATH:$MKL_INCLUDE
cd $NWCHEM_TOP/src
make realclean
make nwchem_config
make
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